3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
5.1630 -0.8967 -0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 -2.1575 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 2.4151 -1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 -0.1041 0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 2.6522 0.8833 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1225 -0.4807 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1091 0.4787 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6532 -0.2387 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3702 -0.9232 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 -1.8244 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -0.9044 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4467 0.0845 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 1.0837 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 -0.2476 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 -2.2185 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 -1.2641 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 1.7403 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1138 1.0747 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7959 1.8961 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3873 -0.1655 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 0.8885 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7275 -2.6269 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 -1.9335 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2392 0.8184 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 1.6310 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0360 -3.2684 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8212 -1.5712 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0206 2.7672 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 1.6436 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 2.2448 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 3.6444 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6471 0.1167 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3682 0.6965 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1774 -0.8341 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 9 2 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 12 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3-methoxybenzoyl)amino]benzamide
4.2 InChl
InChI=1S/C15H14N2O3/c1-20-11-6-4-5-10(9-11)15(19)17-13-8-3-2-7-12(13)14(16)18/h2-9H,1H3,(H2,16,18)(H,17,19)
4.3 InChlKey
WSSOPXUDLXCJOP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C(=O)NC2=CC=CC=C2C(=O)N
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
